Pressure-induced phase transition in 1,3,5-triamino-2,4,6-trinitrobenzene (TATB)

Brad A. Steele; Samantha M. Clarke; Matthew P. Kroonblawd; I. Feng W. Kuo; Philip F. Pagoria; Sergey N. Tkachev; Jesse S. Smith; Sorin Bastea; Laurence E. Fried; Joseph M. Zaug; Elissaios Stavrou; Oliver Tschauner

doi:10.1063/1.5091947

Pressure-induced phase transition in 1,3,5-triamino-2,4,6-trinitrobenzene (TATB)

Brad A. Steele, Samantha M. Clarke, Matthew P. Kroonblawd, I. Feng W. Kuo, Philip F. Pagoria, Sergey N. Tkachev, Jesse S. Smith, Sorin Bastea, Laurence E. Fried, Joseph M. Zaug, Elissaios Stavrou, Oliver Tschauner

Research output: Contribution to journal › Article › peer-review

37 Scopus citations

Abstract

Determining the unreacted equation of state of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) is challenging because it exhibits low crystal symmetry and low X-ray scattering strength. Here, we present the first high-pressure single-crystal X-ray diffraction (SXD) study of this material. Our SXD results reveal a previously unknown transition to a monoclinic phase above 4 GPa. No abrupt change of the volume occurs but the compressibility changes. Concomitant first principles evolutionary crystal structure prediction USPEX calculations confirm this transition and show that it involves a pressure-induced in-plane shift of the layers of TATB molecules with respect to the ambient-pressure phase.

Original language	English
Article number	191901
Journal	Applied Physics Letters
Volume	114
Issue number	19
DOIs	https://doi.org/10.1063/1.5091947
State	Published - 13 May 2019
Externally published	Yes

Access to Document

10.1063/1.5091947

Cite this

@article{7941ba5f9efe4a62ad53a33b64584092,

title = "Pressure-induced phase transition in 1,3,5-triamino-2,4,6-trinitrobenzene (TATB)",

abstract = "Determining the unreacted equation of state of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) is challenging because it exhibits low crystal symmetry and low X-ray scattering strength. Here, we present the first high-pressure single-crystal X-ray diffraction (SXD) study of this material. Our SXD results reveal a previously unknown transition to a monoclinic phase above 4 GPa. No abrupt change of the volume occurs but the compressibility changes. Concomitant first principles evolutionary crystal structure prediction USPEX calculations confirm this transition and show that it involves a pressure-induced in-plane shift of the layers of TATB molecules with respect to the ambient-pressure phase.",

author = "Steele, {Brad A.} and Clarke, {Samantha M.} and Kroonblawd, {Matthew P.} and Kuo, {I. Feng W.} and Pagoria, {Philip F.} and Tkachev, {Sergey N.} and Smith, {Jesse S.} and Sorin Bastea and Fried, {Laurence E.} and Zaug, {Joseph M.} and Elissaios Stavrou and Oliver Tschauner",

note = "Publisher Copyright: {\textcopyright} 2019 Author(s).",

year = "2019",

month = may,

day = "13",

doi = "10.1063/1.5091947",

language = "英语",

volume = "114",

journal = "Applied Physics Letters",

issn = "0003-6951",

publisher = "American Institute of Physics",

number = "19",

}

TY - JOUR

T1 - Pressure-induced phase transition in 1,3,5-triamino-2,4,6-trinitrobenzene (TATB)

AU - Steele, Brad A.

AU - Clarke, Samantha M.

AU - Kroonblawd, Matthew P.

AU - Kuo, I. Feng W.

AU - Pagoria, Philip F.

AU - Tkachev, Sergey N.

AU - Smith, Jesse S.

AU - Bastea, Sorin

AU - Fried, Laurence E.

AU - Zaug, Joseph M.

AU - Stavrou, Elissaios

AU - Tschauner, Oliver

PY - 2019/5/13

Y1 - 2019/5/13

N2 - Determining the unreacted equation of state of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) is challenging because it exhibits low crystal symmetry and low X-ray scattering strength. Here, we present the first high-pressure single-crystal X-ray diffraction (SXD) study of this material. Our SXD results reveal a previously unknown transition to a monoclinic phase above 4 GPa. No abrupt change of the volume occurs but the compressibility changes. Concomitant first principles evolutionary crystal structure prediction USPEX calculations confirm this transition and show that it involves a pressure-induced in-plane shift of the layers of TATB molecules with respect to the ambient-pressure phase.

AB - Determining the unreacted equation of state of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) is challenging because it exhibits low crystal symmetry and low X-ray scattering strength. Here, we present the first high-pressure single-crystal X-ray diffraction (SXD) study of this material. Our SXD results reveal a previously unknown transition to a monoclinic phase above 4 GPa. No abrupt change of the volume occurs but the compressibility changes. Concomitant first principles evolutionary crystal structure prediction USPEX calculations confirm this transition and show that it involves a pressure-induced in-plane shift of the layers of TATB molecules with respect to the ambient-pressure phase.

UR - http://www.scopus.com/inward/record.url?scp=85065718048&partnerID=8YFLogxK

U2 - 10.1063/1.5091947

DO - 10.1063/1.5091947

M3 - 文章

AN - SCOPUS:85065718048

SN - 0003-6951

VL - 114

JO - Applied Physics Letters

JF - Applied Physics Letters

IS - 19

M1 - 191901

ER -

Pressure-induced phase transition in 1,3,5-triamino-2,4,6-trinitrobenzene (TATB)

Abstract

Access to Document

Other files and links

Fingerprint

Cite this